title: The nature of the superoxide radical anion in water.
abstract: Vibrational properties of the superoxide radical anion (O2(-●) in liquid water have been experimentally investigated for the first time. The stretching frequency, its shift from the gas-phase to aqueous solution, anharmonicity constant, and the Raman bandwidths provide an insight into the radical-water interactions and the hydration cage. In view of the spectroscopic information obtained in this work, the structural models based on molecular dynamics simulation in solution and gas-phase infrared studies of the water molecules bound to O2(-●) are critically examined.
authors.affiliation: Radiation Laboratory, University of Notre Dame, Notre Dame, Indiana 46556, USA. ijanik@nd.edu
authors.forename: Ireneusz
authors.initials: I
authors.lastname: Janik
authors.forename: G N R
authors.initials: GN
authors.lastname: Tripathi
mesh_terms: D000838:Anions / Q000737:chemistry*; D005740:Gases / Q000737:chemistry; D006860:Hydrogen Bonding; D056004:Molecular Dynamics Simulation; D012996:Solutions / Q000737:chemistry; D013059:Spectrum Analysis, Raman; D013481:Superoxides / Q000737:chemistry*; D014732:Vibration; D014867:Water / Q000737:chemistry*
chemical_list: D000838:Anions; D005740:Gases; D012996:Solutions; D014867:Water; D013481:Superoxides